ChemSpider 2D Image | N-(2,5-Dioxo-4,4-diphenyl-1-imidazolidinyl)-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide | C25H25N7O3

N-(2,5-Dioxo-4,4-diphenyl-1-imidazolidinyl)-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

  • Molecular FormulaC25H25N7O3
  • Average mass471.511 Da
  • Monoisotopic mass471.201874 Da
  • ChemSpider ID10980164

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Piperazineacetamide, N-(2,5-dioxo-4,4-diphenyl-1-imidazolidinyl)-4-(2-pyrimidinyl)- [ACD/Index Name]
N-(2,5-Dioxo-4,4-diphenyl-1-imidazolidinyl)-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamid [German] [ACD/IUPAC Name]
N-(2,5-Dioxo-4,4-diphenyl-1-imidazolidinyl)-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide [ACD/IUPAC Name]
N-(2,5-Dioxo-4,4-diphényl-1-imidazolidinyl)-2-[4-(2-pyrimidinyl)-1-pipérazinyl]acétamide [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.710
Molar Refractivity: 128.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 6.95
ACD/KOC (pH 5.5): 109.66
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.96
Polar Surface Area: 111 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 82.1±5.0 dyne/cm
Molar Volume: 329.3±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  775.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  341.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-019  (Modified Grain method)
    Subcooled liquid VP: 1.5E-015 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  100.8
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  416.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.327E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -19.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1848
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4795  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4478  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9305
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9061
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2E-013 Pa (1.5E-015 mm Hg)
  Log Koa (Koawin est  ): 20.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E+007 
       Octanol/air (Koa) model:  5.45E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.6296 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.864 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.686E+004
      Log Koc:  4.671 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.232 (BCF = 1.705)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.102E+017  hours   (2.959E+016 days)
    Half-Life from Model Lake : 7.748E+018  hours   (3.228E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.39e-005       1.73         1000       
   Water     43.8            4.32e+003    1000       
   Soil      56.1            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 1.81e+003 hr




                    

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